4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide

C20H29BrClN7O2 — CID 57396762

IUPAC4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCCCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C20H28ClN7O2.BrH/c1-28(2,12-7-6-10-24-19(29)14-8-4-3-5-9-14)13-11-25-20(30)15-17(22)27-18(23)16(21)26-15;/h3-5,8-9H,6-7,10-13H2,1-2H3,(H5-,22,23,24,25,27,29,30);1H
InChIKeyYADVIGVTXHTLBX-UHFFFAOYSA-N
MW514.86 g/mol
LogP-1.69
Rot. Bonds10

About 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide

4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (PubChem CID 57396762) has the molecular formula C20H29BrClN7O2 and a molecular weight of 514.86 g/mol. Its IUPAC name is 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.

Molecular Properties

Compound Name4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
PubChem CID57396762
Molecular FormulaC20H29BrClN7O2
Molecular Weight514.86 g/mol
Exact Mass513.13
IUPAC Name4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCCCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C20H28ClN7O2.BrH/c1-28(2,12-7-6-10-24-19(29)14-8-4-3-5-9-14)13-11-25-20(30)15-17(22)27-18(23)16(21)26-15;/h3-5,8-9H,6-7,10-13H2,1-2H3,(H5-,22,23,24,25,27,29,30);1H
InChIKeyYADVIGVTXHTLBX-UHFFFAOYSA-N
XLogP-1.69
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The IUPAC name of 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide (CID 57396762) is 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide.
What is the SMILES notation for 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The canonical SMILES for 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is C[N+](C)(CCCCNC(=O)c1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].
What is the InChIKey of 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
The InChIKey is YADVIGVTXHTLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O2.BrH/c1-28(2,12-7-6-10-24-19(29)14-8-4-3-5-9-14)13-11-25-20(30)15-17(22)27-18(23)16(21)26-15;/h3-5,8-9H,6-7,10-13H2,1-2H3,(H5-,22,23,24,25,27,29,30);1H.
What are the key properties of 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide?
4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide has a molecular weight of 514.86 g/mol, XLogP of -1.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamidobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 57396762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).